CID 16131250

70660-46-7

Structural Information

Molecular Formula
C28H18N10O15S2
SMILES
C1=CC(=CC=C1N=NC2=C(C(=CC(=C2O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C28H18N10O15S2/c29-25-19(32-31-18-9-16(54(48,49)50)5-12-6-17(55(51,52)53)10-23(39)24(12)18)11-21(28(41)26(25)35-30-13-1-3-14(4-2-13)36(42)43)34-33-20-7-15(37(44)45)8-22(27(20)40)38(46)47/h1-11,39-41H,29H2,(H,48,49,50)(H,51,52,53)
InChIKey
RPJPUAFITPRDCK-UHFFFAOYSA-N
Compound name
4-[[2-amino-4-hydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

798.0394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.04668 242.8
[M+Na]+ 821.02862 249.1
[M+NH4]+ 816.07322 249.2
[M+K]+ 837.00256 246.9
[M-H]- 797.03212 243.7
[M+Na-2H]- 819.01407 273.3
[M]+ 798.03885 247.6
[M]- 798.03995 247.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.